{2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride

• ChemBase编号: 25043
• 分子式: C13H13Cl2F3N2O
• 平均质量: 341.1563296
• 单一同位素质量: 340.03570307
• SMILES: C(c1cc(Oc2c(CN)cccn2)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: NCc1cccnc1Oc1cccc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C13H11F3N2O.2ClH/c14-13(15,16)10-4-1-5-11(7-10)19-12-9(8-17)3-2-6-18-12;;/h1-7H,8,17H2;2*1H
• InChIKey: QVGSHACNNMNKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride
• IUPAC传统名: {2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride
• 别名: {2-[3-(Trifluoromethyl)phenoxy]pyridin-3-yl}methylamine dihydrochloride

登记号

• MDL号: MFCD18803479
• PubChem SID: 160988350
• PubChem CID: 56924268

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.008928648
• LogD (pH = 7.4): 1.448459
• Log P: 2.853935
• 摩尔折射率: 64.9025 cm^3
• 极化性: 24.182737 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false